GENERAL INFO

Title: 000278286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N2O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -494.970574956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3545 2.2672 0.0990 2.6429

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0621 -59.8485 -66.1239 11.9359 3.4021 2.8551

JOB |

Energies

Energy Value Units
SCF Done: -494.970544726 Eh
Zero-point correction 0.170277 Eh
Thermal correction to Energy 0.180285 Eh
Thermal correction to Enthalpy 0.181229 Eh
Thermal correction to Gibbs Free Energy 0.134648 Eh
Sum of electronic and zero-point Energies -494.800268 Eh
Sum of electronic and thermal Energies -494.790260 Eh
Sum of electronic and thermal Enthalpies -494.789316 Eh
Sum of electronic and thermal Free Energies -494.835896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9191 -2.4280 -0.4947 2.6429

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5487 -54.0487 -66.9486 11.5149 0.0310 0.2254

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